4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H32FN3O5 — CID 67406219

IUPAC4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4CCC[C@H]4C(F)OC4CCC(C(=O)O)CC4)cc3o2)c2ccccc21
InChIInChI=1S/C30H32FN3O5/c1-33-17-22(21-5-2-3-6-24(21)33)29-32-23-13-8-18(15-26(23)39-29)16-27(35)34-14-4-7-25(34)28(31)38-20-11-9-19(10-12-20)30(36)37/h2-3,5-6,8,13,15,17,19-20,25,28H,4,7,9-12,14,16H2,1H3,(H,36,37)/t19?,20?,25-,28?/m0/s1
InChIKeyLQDCNYKGGQLWTA-TXNOZRASSA-N
MW533.60 g/mol
LogP5.48
Rot. Bonds7

About 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 67406219) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID67406219
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4CCC[C@H]4C(F)OC4CCC(C(=O)O)CC4)cc3o2)c2ccccc21
InChIInChI=1S/C30H32FN3O5/c1-33-17-22(21-5-2-3-6-24(21)33)29-32-23-13-8-18(15-26(23)39-29)16-27(35)34-14-4-7-25(34)28(31)38-20-11-9-19(10-12-20)30(36)37/h2-3,5-6,8,13,15,17,19-20,25,28H,4,7,9-12,14,16H2,1H3,(H,36,37)/t19?,20?,25-,28?/m0/s1
InChIKeyLQDCNYKGGQLWTA-TXNOZRASSA-N
XLogP5.48
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 67406219) is 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(-c2nc3ccc(CC(=O)N4CCC[C@H]4C(F)OC4CCC(C(=O)O)CC4)cc3o2)c2ccccc21.
What is the InChIKey of 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is LQDCNYKGGQLWTA-TXNOZRASSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-33-17-22(21-5-2-3-6-24(21)33)29-32-23-13-8-18(15-26(23)39-29)16-27(35)34-14-4-7-25(34)28(31)38-20-11-9-19(10-12-20)30(36)37/h2-3,5-6,8,13,15,17,19-20,25,28H,4,7,9-12,14,16H2,1H3,(H,36,37)/t19?,20?,25-,28?/m0/s1.
What are the key properties of 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67406219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).